N-[2-(tert-butylsulfanyl)ethyl]-3-[(4-fluorophenyl)formamido]propanamide

• ChemBase编号: 785636
• 分子式: C16H23FN2O2S
• 平均质量: 326.4294232
• 单一同位素质量: 326.14642721
• SMILES: C(=O)(c1ccc(cc1)F)NCCC(=O)NCCSC(C)(C)C
• Canonical SMILES: O=C(NCCSC(C)(C)C)CCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C16H23FN2O2S/c1-16(2,3)22-11-10-18-14(20)8-9-19-15(21)12-4-6-13(17)7-5-12/h4-7H,8-11H2,1-3H3,(H,18,20)(H,19,21)
• InChIKey: IXBHYDGIBGSMAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(tert-butylsulfanyl)ethyl]-3-[(4-fluorophenyl)formamido]propanamide
• IUPAC传统名: N-[2-(tert-butylsulfanyl)ethyl]-3-[(4-fluorophenyl)formamido]propanamide
• 别名: N-(3-{[2-(tert-butylthio)ethyl]amino}-3-oxopropyl)-4-fluorobenzamide

理论计算性质

JChem

• 摩尔折射率: 88.8315 cm^3
• 极化性: 33.69008 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.550706
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.8569883
• LogD (pH = 7.4): 1.8569884
• Log P: 1.8569885

Provided by Chembridge

• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 2
• 质子供体: 2
• Log P: 2.9
• LOG S: -4.06